N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 615353
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(C(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)C)ncnc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-6-4-7-14(2)17(13)26-19-16(8-5-9-21-19)10-22-18(25)15(3)24-12-20-11-23-24/h4-9,11-12,15H,10H2,1-3H3,(H,22,25)
• InChIKey: HZTXNLXSLWZPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.653358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.806199
• LogD (pH = 7.4): 2.806452
• Log P: 2.8064554
• 摩尔折射率: 110.5253 cm^3
• 极化性: 37.38792 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.69
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6